Published in

Elsevier, Journal of Molecular Catalysis A: Chemical, 1-2(206), p. 429-434, 2003

DOI: 10.1016/s1381-1169(03)00455-2

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DFT analysis of titanium complexes with oxygen-containing bidentate ligands

Journal article published in 2003 by Zygmunt Flisak ORCID, Krzysztof Szczegot
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

Strength of the TiO co-ordinate bond in several titanium complexes with bidentate ligands has been investigated by means of DFT. Mutual interaction of particular donors and their influence on Lewis acidity of the central atom have also been studied. The energy of ligand binding ranges from −19 to −454kJ/mol, depending on the kind of donors. Calculations confirm that a strong donor, alkoxide anion, co-ordinatively saturates the titanium and makes binding of new ligands less exoenergetic. On the contrary, two oxygen atoms of similar donor number do not have much influence on each other.